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Summary Geometry Related PDB entries

9YG

Summary

Name:	1-tert-butyl-3-[(1H-indol-3-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C18 H20 N6
Formal charge:	0
Formula weight:	320.392 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-tert-butyl-3-[(1H-indol-3-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits	2.0.6	1-~{tert}-butyl-3-(1~{H}-indol-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ncnc2c1c(nn2C(C)(C)C)Cc4c3c(cccc3)nc4)N
InChI	InChI	1.03	InChI=1S/C18H20N6/c1-18(2,3)24-17-15(16(19)21-10-22-17)14(23-24)8-11-9-20-13-7-5-4-6-12(11)13/h4-7,9-10,20H,8H2,1-3H3,(H2,19,21,22)
InChIKey	InChI	1.03	WCMDCDJLTSDNJF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)n1nc(Cc2c[nH]c3ccccc23)c4c(N)ncnc14
SMILES	CACTVS	3.385	CC(C)(C)n1nc(Cc2c[nH]c3ccccc23)c4c(N)ncnc14
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC(C)(C)n1c2c(c(n1)Cc3c[nH]c4c3cccc4)c(ncn2)N
SMILES	OpenEye OEToolkits	2.0.6	CC(C)(C)n1c2c(c(n1)Cc3c[nH]c4c3cccc4)c(ncn2)N

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